Structure of PDB 7ouj Chain AAA Binding Site BS01

Receptor Information
>7ouj Chain AAA (length=540) Species: 42684 (Streptomyces collinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPSGSAPVLIVGGSLVGLSTAVFLARHGVRCTLVERHPGTSVHPRAVGYY
PRTGELLRQAGVEDAAVREASGFATHRTRAGVTSLAGEVLFSKEELEGDD
DLGDLTPSRLLLLPQDRLEPLLRDRAVELGADLRFGTELVSFAEDPEGVT
AVLDDGTGGTRTFRSSYLVACDGPRSTVREALKVPRQGRGVLSRHVSIAF
GADLRPVLGDRRYSVVHVKNPQVTGILVHDDTLTGGTLIVGYRPEDGESL
EDFTDDRCAELVGAAVGAPGVEVTIRSRFPWDMAEQVAESFVHGRVLLAG
DAAHVVPPTGGYGANTGIADAHNLAWKLALVAAGVAGPGLVETYDAERRP
VAVYTAEQGSLQLALRSGTATPEQQAAVADAVTVTSGQAYRSTAVVGEPD
GADLPVASDPRELRGAPGTRAPYVELLRGGETVSTLDLFGRDFVLLTGEH
GREWISAAVSASAGLGLKITARRVVPGTDAGAGTLADPDGDWSERYGGLR
PEGAVLVRPDGVVAWRSPGADPGGEESAVLAAVLRSVLAR
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7ouj Chain AAA Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ouj Catalytic Control of Spiroketal Formation in Rubromycin Polyketide Biosynthesis.
Resolution1.573 Å
Binding residue
(original residue number in PDB)		V19 S22 V24 E43 R44 H45 R53 A54 V55 G56 E146 L147 D180 G181 T185 W289 G308 D309 G319 G321 A322 N323
Binding residue
(residue number reindexed from 1)		V11 S14 V16 E35 R36 H37 R45 A46 V47 G48 E138 L139 D172 G173 T177 W281 G300 D301 G311 G313 A314 N315
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding
Biological Process
GO:0006744 ubiquinone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ouj, PDBe:7ouj, PDBj:7ouj
PDBsum7ouj
PubMed34652045
UniProtQ8KY42

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